CID 156592277

C20H4Br4Cl4NaO5 — CID 156592277

IUPAC—
SMILESO=C1OC2(c3cc(Br)c(O)c(Br)c3Oc3c2cc(Br)c(O)c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Na]
InChIInChI=1S/C20H4Br4Cl4O5.Na/c21-5-1-3-17(9(23)15(5)29)32-18-4(2-6(22)16(30)10(18)24)20(3)8-7(19(31)33-20)11(25)13(27)14(28)12(8)26;/h1-2,29-30H;
InChIKeyZXEBSSOOVXMVNB-UHFFFAOYSA-N
MW808.66 g/mol
LogP8.95
Rot. Bonds

About CID 156592277

CID 156592277 (PubChem CID 156592277) has the molecular formula C20H4Br4Cl4NaO5 and a molecular weight of 808.66 g/mol.

Molecular Properties

Compound NameCID 156592277
PubChem CID156592277
Molecular FormulaC20H4Br4Cl4NaO5
Molecular Weight808.66 g/mol
Exact Mass802.54
IUPAC Name—
SMILESO=C1OC2(c3cc(Br)c(O)c(Br)c3Oc3c2cc(Br)c(O)c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Na]
InChIInChI=1S/C20H4Br4Cl4O5.Na/c21-5-1-3-17(9(23)15(5)29)32-18-4(2-6(22)16(30)10(18)24)20(3)8-7(19(31)33-20)11(25)13(27)14(28)12(8)26;/h1-2,29-30H;
InChIKeyZXEBSSOOVXMVNB-UHFFFAOYSA-N
XLogP8.95
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.66
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 156592277?
The IUPAC name of CID 156592277 (CID 156592277) is not available.
What is the SMILES notation for CID 156592277?
The canonical SMILES for CID 156592277 is O=C1OC2(c3cc(Br)c(O)c(Br)c3Oc3c2cc(Br)c(O)c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Na].
What is the InChIKey of CID 156592277?
The InChIKey is ZXEBSSOOVXMVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H4Br4Cl4O5.Na/c21-5-1-3-17(9(23)15(5)29)32-18-4(2-6(22)16(30)10(18)24)20(3)8-7(19(31)33-20)11(25)13(27)14(28)12(8)26;/h1-2,29-30H;.
What are the key properties of CID 156592277?
CID 156592277 has a molecular weight of 808.66 g/mol, XLogP of 8.95, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156592277 is sourced from PubChem (CID 156592277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).